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	hartrees
Energy at 0K	-171.912195
Energy at 298.15K
HF Energy	-171.912195
Nuclear repulsion energy	103.342336

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3145	3145	13.43	68.61	0.69	0.82
2	A'	3064	3064	15.64	36.48	0.07	0.13
3	A'	3061	3061	3.12	244.05	0.02	0.04
4	A'	2379	2379	12.86	91.24	0.17	0.29
5	A'	1500	1500	6.55	2.88	0.72	0.84
6	A'	1466	1466	6.80	7.55	0.69	0.81
7	A'	1411	1411	2.02	0.66	0.41	0.58
8	A'	1345	1345	3.05	2.77	0.43	0.60
9	A'	1094	1094	3.87	5.50	0.12	0.21
10	A'	1036	1036	0.50	3.29	0.46	0.63
11	A'	855	855	0.06	5.54	0.07	0.13
12	A'	557	557	0.86	1.44	0.19	0.31
13	A'	213	213	4.39	2.05	0.71	0.83
14	A"	3148	3148	12.00	24.58	0.75	0.86
15	A"	3099	3099	0.25	80.58	0.75	0.86
16	A"	1492	1492	8.70	5.08	0.75	0.86
17	A"	1285	1285	0.02	1.92	0.75	0.86
18	A"	1107	1107	0.41	0.09	0.75	0.86
19	A"	785	785	3.94	0.43	0.75	0.86
20	A"	398	398	0.39	1.45	0.75	0.86
21	A"	220	220	1.06	0.35	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.507	0.561	0.000
C2	0.000	0.807	0.000
C3	-0.766	-0.430	0.000
N4	-1.358	-1.416	0.000
H5	2.037	1.514	0.000
H6	1.810	-0.002	0.882
H7	1.810	-0.002	-0.882
H8	-0.298	1.386	0.877
H9	-0.298	1.386	-0.877

	C1	C2	C3	N4	H5	H6	H7	H8	H9
C1		1.5266	2.4796	3.4807	1.0900	1.0898	1.0898	2.1698	2.1698
C2	1.5266		1.4548	2.6042	2.1562	2.1700	2.1700	1.0929	1.0929
C3	2.4796	1.4548		1.1495	3.4111	2.7567	2.7567	2.0710	2.0710
N4	3.4807	2.6042	1.1495		4.4841	3.5800	3.5800	3.1216	3.1216
H5	1.0900	2.1562	3.4111	4.4841		1.7681	1.7681	2.4976	2.4976
H6	1.0898	2.1700	2.7567	3.5800	1.7681		1.7649	2.5243	3.0770
H7	1.0898	2.1700	2.7567	3.5800	1.7681	1.7649		3.0770	2.5243
H8	2.1698	1.0929	2.0710	3.1216	2.4976	2.5243	3.0770		1.7543
H9	2.1698	1.0929	2.0710	3.1216	2.4976	3.0770	2.5243	1.7543

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.522	C1	C2	H8	110.759
C1	C2	H9	110.759	C2	C1	H5	109.858
C2	C1	H6	110.968	C2	C1	H7	110.968
C2	C3	N4	179.236	C3	C2	H8	107.910
C3	C2	H9	107.910	H5	C1	H6	108.409
H5	C1	H7	108.409	H6	C1	H7	108.145
H8	C2	H9	106.747

All results from a given calculation for C₂H₅CN (ethyl cyanide)

using model chemistry: PBE1PBE/6-311+G(3df,2p)

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	-0.462
2	C	-0.098
3	C	0.881
4	N	-1.043
5	H	0.124
6	H	0.146
7	H	0.146
8	H	0.153
9	H	0.153

	x	y	z	Total
	2.372	3.432	0.000	4.172
CHELPG
AIM
ESP

	x	y	z
x	6.527	1.183	0.000
y	1.183	6.733	0.000
z	0.000	0.000	5.008

<r²>	87.545
(<r²>)^1/2	9.357

All results from a given calculation for C2H5CN (ethyl cyanide)

using model chemistry: PBE1PBE/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₂H₅CN (ethyl cyanide)